2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone

C14H18FNO3S2 — CID 86264206

IUPAC2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone
SMILESCS(=O)(=O)C1CCN(C(=O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FNO3S2/c1-21(18,19)13-6-8-16(9-7-13)14(17)10-20-12-4-2-11(15)3-5-12/h2-5,13H,6-10H2,1H3
InChIKeyPYQOACCZIOWHEG-UHFFFAOYSA-N
MW331.43 g/mol
LogP1.95
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone

2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone (PubChem CID 86264206) has the molecular formula C14H18FNO3S2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone
PubChem CID86264206
Molecular FormulaC14H18FNO3S2
Molecular Weight331.43 g/mol
Exact Mass331.07
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone
SMILESCS(=O)(=O)C1CCN(C(=O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FNO3S2/c1-21(18,19)13-6-8-16(9-7-13)14(17)10-20-12-4-2-11(15)3-5-12/h2-5,13H,6-10H2,1H3
InChIKeyPYQOACCZIOWHEG-UHFFFAOYSA-N
XLogP1.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzenesulfonyl)-1-piperidin-1-ylethanone
CID 975540
3-(4-Fluoro-benzenesulfonyl)-1-morpholin-4-yl-propan-1-one
CID 588543
1-[(Phenylsulfonyl)acetyl]azepane
CID 851316
1-[4-(Benzenesulfonyl)-1-piperazinyl]-2-[(4-fluorophenyl)thio]ethanone
CID 2080448
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 18105480
[1-(Benzenesulfonyl)cyclopent-3-en-1-yl]-piperidin-1-ylmethanone
CID 24816513
2-[(4-Fluorophenyl)sulfonyl]-1-morpholino-1-ethanone
CID 1486407
1-(Methylsulfonyl)-4-[(phenylthio)acetyl]piperazine
CID 2971495
2-[(4-Fluorophenyl)sulfinyl]-1-(4-morpholinyl)ethanone
CID 3347399
3-(Benzenesulfonyl)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 6459212
AC1Lgqzx
CID 875426
Sulfone, 4-fluorophenyl 2-piperidinoethyl, hydrochloride
CID 214239

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone (CID 86264206) is 2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone is CS(=O)(=O)C1CCN(C(=O)CSc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The InChIKey is PYQOACCZIOWHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S2/c1-21(18,19)13-6-8-16(9-7-13)14(17)10-20-12-4-2-11(15)3-5-12/h2-5,13H,6-10H2,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone has a molecular weight of 331.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone is sourced from PubChem (CID 86264206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).